Keyword TOPOLOGY

Options:

MEDIUM | Fixed, medium-grid accuracy is specified for a topological population analysis. This is the default. | ||

COARSE | Fixed coarse-grid accuracy is specified for a topological population analysis. | ||

FINE | Fixed fine-grid accuracy is specified for a topological population analysis. | ||

REFERENCE | A reference grid accuracy is specified for a topological population analysis. |

BASIS | The Kohn-Sham density is used for the topological population analysis. This is the default. | ||

AUXIS | The auxiliary function density is used for the topological population analysis. | ||

DIRECT | The grid coordinates and weights are built on-the-fly for the topological population analysis. This is the default for parallel runs. | ||

MAX=Integer | Maximum number of iterations for attractor search or iterative Hirshfeld analysis. Default is 999. | ||

TOL=Real | Iterative Hirshfeld charge convergence criterion. Default is atomic units. |

This keyword specifies the grid and the density for topological population analyses (see 4.9.1). For more details about fixed grid please consult the keyword GRID (4.3.6). The TOPOLOGY keyword also allows changing the number of iterations and the convergence criterion for the iterative Hirshfeld analysis. In case of a Bader analysis the MAX option sets the maximum number of steps in the attractor search [39]. If the POPULATION keyword is absent the TOPOLOGY keyword triggers a Bader analysis by default.